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Identification
NamePentane
Accession NumberDB03119  (EXPT02046)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 72.1488
Monoisotopic: 72.093900384
Chemical FormulaC5H12
InChI KeyOFBQJSOFQDEBGM-UHFFFAOYSA-N
InChI
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
IUPAC Name
pentane
SMILES
CCCCC
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsAcyclic Alkanes
Substituentsacyclic alkane; hydrocarbon
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9929
Blood Brain Barrier + 0.9839
Caco-2 permeable + 0.8445
P-glycoprotein substrate Non-substrate 0.7314
P-glycoprotein inhibitor I Non-inhibitor 0.9349
P-glycoprotein inhibitor II Non-inhibitor 0.8991
Renal organic cation transporter Non-inhibitor 0.8965
CYP450 2C9 substrate Non-substrate 0.8249
CYP450 2D6 substrate Non-substrate 0.7723
CYP450 3A4 substrate Non-substrate 0.7335
CYP450 1A2 substrate Non-inhibitor 0.7466
CYP450 2C9 substrate Non-inhibitor 0.9524
CYP450 2D6 substrate Non-inhibitor 0.943
CYP450 2C19 substrate Non-inhibitor 0.9464
CYP450 3A4 substrate Non-inhibitor 0.9889
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.849
Ames test Non AMES toxic 0.9747
Carcinogenicity Carcinogens 0.6946
Biodegradation Ready biodegradable 0.8016
Rat acute toxicity 1.3532 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9228
hERG inhibition (predictor II) Non-inhibitor 0.9344
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.10e-01 g/lALOGPS
logP3.41ALOGPS
logP2.69ChemAxon
logS-2.5ALOGPS
physiological charge0ChemAxon
hydrogen acceptor count0ChemAxon
hydrogen donor count0ChemAxon
polar surface area0ChemAxon
rotatable bond count2ChemAxon
refractivity24.81ChemAxon
polarizability10.27ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Franz J. Broecker, Karl G. Baur, Rolf Platz, Joachim Stabenow, “Preparation of 2-methyl-pentane-2,4-diol.” U.S. Patent US4298766, issued March, 1970.

US4298766
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound8003
PubChem Substance46506028
HETLNK
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20